MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01983533

Type: Neutral
Formula: C₁₉H₂₀N₄O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc([N+](=O)[O-])ccc1)c1ccc(NC(=O)
C)cc1

InChI:

InChI=1/C19H20N4O6S/c1-14(24)20-16-5-7-18(8-6-16)30(28,29)22-11-9-21(10-12-22)19(25)15-3-2-4-17(13-15)23(26)27/h2-8,13H,9-12H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.125 kcal/mol

Physical Properties
Molecular Weight: 432.457 g/mol	logS: -4.28144	SlogP: 1.6999	Reactive groups: 0

Topological Properties
Globularity: 0.0859474	Sterimol/B1: 2.88696	Sterimol/B2: 3.92718	Sterimol/B3: 5.19842
Sterimol/B4: 7.08019	Sterimol/L: 18.6384

Surface and Volume Properties
Accessible surface: 664.119	Positive charged surface: 355.418	Negative charged surface: 308.701	Volume: 368.5
Hydrophobic surface: 446.831	Hydrophilic surface: 217.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.